4-hydroxy-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 774951
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c1(C(=O)N(Cc2nc(sc2)C(C)C)C)c(nc(nc1)c1cnccc1)O
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)c1cccnc1)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C18H19N5O2S/c1-11(2)17-21-13(10-26-17)9-23(3)18(25)14-8-20-15(22-16(14)24)12-5-4-6-19-7-12/h4-8,10-11H,9H2,1-3H3,(H,20,22,24)
• InChIKey: PAYGPLDRDFIMKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.740507
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.264252
• LogD (pH = 7.4): 3.2725246
• Log P: 3.2728279
• 摩尔折射率: 110.0836 cm^3
• 极化性: 37.887627 Å^3
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.75
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 5